(6R)-3-[(4-amino-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H18N6O4S2 — CID 139812630

About (6R)-3-[(4-amino-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[(4-amino-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139812630) has the molecular formula C21H18N6O4S2 and a molecular weight of 482.55 g/mol. Its IUPAC name is (6R)-3-[(4-amino-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[(4-amino-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139812630
• Molecular Formula: C21H18N6O4S2
• Molecular Weight: 482.55 g/mol
• Exact Mass: 482.08
• IUPAC Name: (6R)-3-[(4-amino-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(SC2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4ccccc4)[C@H]3SC2)nc2[nH]ccc12
• InChI: InChI=1S/C21H18N6O4S2/c22-16-11-6-7-23-17(11)26-21(25-16)33-12-9-32-19-14(18(29)27(19)15(12)20(30)31)24-13(28)8-10-4-2-1-3-5-10/h1-7,14,19H,8-9H2,(H,24,28)(H,30,31)(H3,22,23,25,26)/t14?,19-/m1/s1
• InChIKey: VTYQDJDMSHHDDE-JANGERMGSA-N
• XLogP: 1.57
• TPSA: 154.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.55
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(4-amino-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-[(4-amino-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139812630) is (6R)-3-[(4-amino-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-[(4-amino-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-[(4-amino-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(SC2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4ccccc4)[C@H]3SC2)nc2[nH]ccc12.

What is the InChIKey of (6R)-3-[(4-amino-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is VTYQDJDMSHHDDE-JANGERMGSA-N. The full InChI is InChI=1S/C21H18N6O4S2/c22-16-11-6-7-23-17(11)26-21(25-16)33-12-9-32-19-14(18(29)27(19)15(12)20(30)31)24-13(28)8-10-4-2-1-3-5-10/h1-7,14,19H,8-9H2,(H,24,28)(H,30,31)(H3,22,23,25,26)/t14?,19-/m1/s1.

What are the key properties of (6R)-3-[(4-amino-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-[(4-amino-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 482.55 g/mol, XLogP of 1.57, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[(4-amino-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139812630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).